# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5738bac3-d4c6-4f7f-ba68-fcb5d669d434/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for NaTeH6O6F / R3 (146) / materials id 633158](https://mdr.nims.go.jp/datasets/3e3d1cc7-0d34-403c-923b-f18e2188a050)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.008521260000003,     1.736970556666665,     4.392817569999996 ] # a  - [    -3.008521259999997,     1.736970556666665,     4.392817569999996 ] # b  - [     0.000000000000003,    -3.473941113333335,     4.392817569999996 ] # c  points:  - symbol: Na # 1    coordinates: [  0.626776330000000,  0.626776340000001,  0.626776330000000 ]    mass: 22.989769  - symbol: Te # 2    coordinates: [  0.996665970000000,  0.996665980000002,  0.996665970000000 ]    mass: 127.600000  - symbol: H  # 3    coordinates: [  0.986018980000000,  0.043307530000000,  0.536326130000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.536326130000000,  0.986018980000001,  0.043307530000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.043307530000000,  0.536326130000000,  0.986018980000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.204983210000000,  0.674347350000000,  0.386096030000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.386096030000000,  0.204983210000000,  0.674347350000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.674347350000000,  0.386096030000000,  0.204983210000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.934555880000000,  0.178186480000001,  0.640006930000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.640006930000000,  0.934555880000001,  0.178186480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.178186480000000,  0.640006930000001,  0.934555880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.031316250000000,  0.844398630000000,  0.368324110000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.368324110000000,  0.031316250000000,  0.844398630000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.844398630000000,  0.368324110000000,  0.031316250000000 ]    mass: 15.999400  - symbol: F  # 15    coordinates: [  0.441590210000000,  0.441590220000000,  0.441590210000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.166194604189036,     0.095952499613182,     0.075881442382169 ] # a*  - [    -0.166194604189036,     0.095952499613182,     0.075881442382169 ] # b*  - [    -0.000000000000000,    -0.191904999226364,     0.075881442382169 ] # c*unit_cell:  lattice:  - [     6.017042520000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.008521260000000,     5.210911670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.178452710000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.293443000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.626776330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.960109660000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.663332640000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.996665970000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.329999310000000 ]    mass: 127.600000    reduced_to: 4  - symbol: H  # 7    coordinates: [  0.797468100000000,  0.652224750000000,  0.188550880000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.347775250000000,  0.145243350000000,  0.188550880000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.854756650000000,  0.202531900000000,  0.188550880000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.116507680000000,  0.702379500000000,  0.088475530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.297620500000000,  0.414128180000000,  0.088475530000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.585871820000000,  0.883492320000000,  0.088475530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.464134760000000,  0.985558090000000,  0.521884210000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 14    coordinates: [  0.014441910000000,  0.478576690000000,  0.521884210000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 15    coordinates: [  0.521423310000000,  0.535865240000000,  0.521884210000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.783174340000000,  0.035712830000000,  0.421808870000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.964287170000000,  0.747461510000000,  0.421808870000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.252538490000000,  0.216825660000000,  0.421808870000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.130801430000000,  0.318891420000000,  0.855217540000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.681108580000000,  0.811910020000000,  0.855217540000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.188089980000000,  0.869198570000000,  0.855217540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.449841010000000,  0.369046160000000,  0.755142200000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.630953840000000,  0.080794840000000,  0.755142200000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.919205160000000,  0.550158990000000,  0.755142200000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.683639450000000,  0.610909500000000,  0.250916430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.389090500000000,  0.072729950000000,  0.250916430000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.927270050000000,  0.316360550000000,  0.250916430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.949969920000000,  0.713022220000000,  0.081346330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.286977780000000,  0.236947700000000,  0.081346330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.763052300000000,  0.050030080000000,  0.081346330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.350306110000000,  0.944242840000000,  0.584249770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.055757160000000,  0.406063290000000,  0.584249770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.593936710000000,  0.649693890000000,  0.584249770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.616636590000000,  0.046355550000000,  0.414679660000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.953644450000000,  0.570281030000000,  0.414679660000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.429718970000000,  0.383363410000000,  0.414679660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.016972780000000,  0.277576170000000,  0.917583100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.722423830000000,  0.739396620000000,  0.917583100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.260603380000000,  0.983027220000000,  0.917583100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.283303250000000,  0.379688880000000,  0.748013000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.620311120000000,  0.903614370000000,  0.748013000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.096385630000000,  0.716696750000000,  0.748013000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: F  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.108256880000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.441590220000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.774923550000000 ]    mass: 18.998403    reduced_to: 43supercell:  lattice:  - [     6.017042520000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.008521260000000,     5.210911670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.178452710000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.293443000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.626776330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.960109660000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.663332640000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.996665970000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.329999310000000 ]    mass: 127.600000    reduced_to: 4  - symbol: H  # 7    coordinates: [  0.797468100000000,  0.652224750000000,  0.188550880000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.347775250000000,  0.145243350000000,  0.188550880000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.854756650000000,  0.202531900000000,  0.188550880000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.116507680000000,  0.702379500000000,  0.088475530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.297620500000000,  0.414128180000000,  0.088475530000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.585871820000000,  0.883492320000000,  0.088475530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.464134760000000,  0.985558090000000,  0.521884210000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 14    coordinates: [  0.014441910000000,  0.478576690000000,  0.521884210000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 15    coordinates: [  0.521423310000000,  0.535865240000000,  0.521884210000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.783174340000000,  0.035712830000000,  0.421808870000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.964287170000000,  0.747461510000000,  0.421808870000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.252538490000000,  0.216825660000000,  0.421808870000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.130801430000000,  0.318891420000000,  0.855217540000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.681108580000000,  0.811910020000000,  0.855217540000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.188089980000000,  0.869198570000000,  0.855217540000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.449841010000000,  0.369046160000000,  0.755142200000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.630953840000000,  0.080794840000000,  0.755142200000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.919205160000000,  0.550158990000000,  0.755142200000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.683639450000000,  0.610909500000000,  0.250916430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.389090500000000,  0.072729950000000,  0.250916430000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.927270050000000,  0.316360550000000,  0.250916430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.949969920000000,  0.713022220000000,  0.081346330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.286977780000000,  0.236947700000000,  0.081346330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.763052300000000,  0.050030080000000,  0.081346330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.350306110000000,  0.944242840000000,  0.584249770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.055757160000000,  0.406063290000000,  0.584249770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.593936710000000,  0.649693890000000,  0.584249770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.616636590000000,  0.046355550000000,  0.414679660000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.953644450000000,  0.570281030000000,  0.414679660000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.429718970000000,  0.383363410000000,  0.414679660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.016972780000000,  0.277576170000000,  0.917583100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.722423830000000,  0.739396620000000,  0.917583100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.260603380000000,  0.983027220000000,  0.917583100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.283303250000000,  0.379688880000000,  0.748013000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.620311120000000,  0.903614370000000,  0.748013000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.096385630000000,  0.716696750000000,  0.748013000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: F  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.108256880000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.441590220000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.774923550000000 ]    mass: 18.998403    reduced_to: 43displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0313387800000000,  0.0002019300000000,  0.0002433000000000 ]  - [   0.0000299700000000, -0.0000257100000000,  0.0000310900000000 ]  - [   0.0000299500000000,  0.0000131000000000,  0.0002357900000000 ]  - [  -0.0008456500000000, -0.0002142100000000, -0.0002633800000000 ]  - [   0.0002074200000000, -0.0004397200000000, -0.0002698400000000 ]  - [   0.0175090700000000, -0.0010991200000000, -0.0002462400000000 ]  - [   0.0018811700000000,  0.0010239800000000, -0.0005798800000000 ]  - [   0.0005857300000000, -0.0009665600000000, -0.0001462100000000 ]  - [  -0.0002992200000000,  0.0013180300000000,  0.0008730900000000 ]  - [  -0.0002874600000000, -0.0000167500000000,  0.0017729400000000 ]  - [  -0.0004457200000000, -0.0002457000000000, -0.0004539400000000 ]  - [  -0.0002725700000000,  0.0002131800000000, -0.0008651700000000 ]  - [  -0.0003691700000000, -0.0003314400000000,  0.0001657100000000 ]  - [  -0.0006862500000000,  0.0003637000000000, -0.0013870300000000 ]  - [   0.0002813400000000,  0.0004840700000000,  0.0013926200000000 ]  - [   0.0005466600000000,  0.0020298500000000,  0.0013923900000000 ]  - [   0.0024912800000000, -0.0016092400000000, -0.0013007800000000 ]  - [  -0.0013123400000000, -0.0012398800000000,  0.0003622700000000 ]  - [  -0.0000782400000000,  0.0000293600000000,  0.0000486900000000 ]  - [   0.0000287000000000, -0.0001283300000000,  0.0000852200000000 ]  - [   0.0000542600000000,  0.0000440500000000,  0.0000310600000000 ]  - [  -0.0001255600000000,  0.0000342900000000,  0.0001872700000000 ]  - [  -0.0000027700000000, -0.0000988500000000,  0.0001263500000000 ]  - [   0.0001329800000000,  0.0000919300000000,  0.0001330700000000 ]  - [   0.0073070400000000,  0.0010148100000000, -0.0045165600000000 ]  - [   0.0020855000000000, -0.0019198000000000,  0.0025553300000000 ]  - [   0.0029708500000000,  0.0037610200000000,  0.0016385600000000 ]  - [  -0.0007437200000000,  0.0002565300000000,  0.0000294700000000 ]  - [  -0.0002540100000000,  0.0001573200000000, -0.0001332000000000 ]  - [   0.0003546500000000, -0.0007104700000000, -0.0003372600000000 ]  - [   0.0000010000000000,  0.0005076500000000, -0.0000129500000000 ]  - [   0.0004983600000000, -0.0004002200000000,  0.0007175300000000 ]  - [   0.0005490300000000, -0.0002306100000000, -0.0008353600000000 ]  - [   0.0011288000000000, -0.0018003400000000,  0.0002602000000000 ]  - [  -0.0027861100000000, -0.0022207600000000,  0.0000980900000000 ]  - 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